USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (64 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 DSG H : A 3 DSG N : A 2 TRP C :(H bumps) USER MOD NoAdj-H: A 7 ORN H2 : A 7 ORN N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DAL H2 : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DSN H2 : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DSN H : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 LME H : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 14 KYN H : A 14 KYN N : A 13 LME C :(H bumps) USER MOD Single : A 12 DSN OG : rot 180:sc= 0 USER MOD Single : A 13 LME OE2 : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 6.704 -2.090 -1.163 1.00 0.00 N ATOM 2 CA TRP A 2 6.380 -3.504 -0.831 1.00 0.00 C ATOM 3 C TRP A 2 4.946 -3.562 -0.222 1.00 0.00 C ATOM 4 O TRP A 2 4.507 -2.557 0.347 1.00 0.00 O ATOM 5 CB TRP A 2 7.534 -4.215 -0.050 1.00 0.00 C ATOM 6 CG TRP A 2 8.111 -5.483 -0.702 1.00 0.00 C ATOM 7 CD1 TRP A 2 9.307 -5.541 -1.453 1.00 0.00 C ATOM 8 CD2 TRP A 2 7.633 -6.781 -0.668 1.00 0.00 C ATOM 9 NE1 TRP A 2 9.581 -6.846 -1.897 1.00 0.00 N ATOM 10 CE2 TRP A 2 8.535 -7.602 -1.394 1.00 0.00 C ATOM 11 CE3 TRP A 2 6.509 -7.350 -0.016 1.00 0.00 C ATOM 12 CZ2 TRP A 2 8.306 -8.996 -1.488 1.00 0.00 C ATOM 13 CZ3 TRP A 2 6.280 -8.719 -0.163 1.00 0.00 C ATOM 14 CH2 TRP A 2 7.170 -9.532 -0.877 1.00 0.00 C ATOM 0 HA TRP A 2 6.332 -4.121 -1.728 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.346 -3.501 0.088 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.167 -4.476 0.942 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.934 -4.686 -1.660 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.370 -7.164 -2.461 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.847 -6.739 0.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.996 -9.633 -2.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.400 -9.160 0.282 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.974 -10.591 -0.956 1.00 0.00 H new HETATM 25 N DSG A 3 4.219 -4.698 -0.185 1.00 0.00 N HETATM 26 CA DSG A 3 2.781 -4.808 0.176 1.00 0.00 C HETATM 27 C DSG A 3 1.825 -3.637 -0.213 1.00 0.00 C HETATM 28 O DSG A 3 2.204 -2.796 -1.029 1.00 0.00 O HETATM 29 CB DSG A 3 2.280 -6.209 -0.300 1.00 0.00 C HETATM 30 CG DSG A 3 3.118 -7.419 0.171 1.00 0.00 C HETATM 31 OD1 DSG A 3 3.196 -8.448 -0.499 1.00 0.00 O HETATM 32 ND2 DSG A 3 3.767 -7.320 1.322 1.00 0.00 N HETATM 0 HD22 DSG A 3 4.329 -8.102 1.660 1.00 0.00 H new HETATM 0 HD21 DSG A 3 3.705 -6.462 1.870 1.00 0.00 H new HETATM 0 HB3 DSG A 3 1.255 -6.344 0.046 1.00 0.00 H new HETATM 0 HB2 DSG A 3 2.252 -6.213 -1.390 1.00 0.00 H new HETATM 0 HA DSG A 3 2.735 -4.709 1.261 1.00 0.00 H new HETATM 0 H2 DSG A 3 4.865 -5.449 0.058 1.00 0.00 H new ATOM 39 N ASP A 4 0.549 -3.596 0.233 1.00 0.00 N ATOM 40 CA ASP A 4 -0.548 -2.773 -0.346 1.00 0.00 C ATOM 41 C ASP A 4 -0.424 -1.315 0.205 1.00 0.00 C ATOM 42 O ASP A 4 -0.258 -0.392 -0.595 1.00 0.00 O ATOM 43 CB ASP A 4 -1.920 -3.452 -0.061 1.00 0.00 C ATOM 44 CG ASP A 4 -2.818 -3.683 -1.285 1.00 0.00 C ATOM 45 OD1 ASP A 4 -2.294 -3.663 -2.420 1.00 0.00 O ATOM 46 OD2 ASP A 4 -4.045 -3.868 -1.124 1.00 0.00 O ATOM 0 H ASP A 4 0.240 -4.151 1.031 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.472 -2.707 -1.431 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.736 -4.414 0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.466 -2.839 0.656 1.00 0.00 H new ATOM 51 N THR A 5 -0.375 -1.076 1.527 1.00 0.00 N ATOM 52 CA THR A 5 -0.841 0.084 2.303 1.00 0.00 C ATOM 53 C THR A 5 -0.826 1.406 1.459 1.00 0.00 C ATOM 54 O THR A 5 -1.853 2.024 1.200 1.00 0.00 O ATOM 55 CB THR A 5 -2.019 -0.281 3.276 1.00 0.00 C ATOM 56 OG1 THR A 5 -3.248 -0.573 2.553 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.775 -1.551 4.135 1.00 0.00 C ATOM 0 H THR A 5 0.040 -1.772 2.147 1.00 0.00 H new ATOM 0 HA THR A 5 -0.120 0.387 3.062 1.00 0.00 H new ATOM 0 HB THR A 5 -2.089 0.603 3.909 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.638 -1.728 4.777 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.627 -2.410 3.481 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.888 -1.408 4.752 1.00 0.00 H new ATOM 64 N GLY A 6 0.398 1.926 1.145 1.00 0.00 N ATOM 65 CA GLY A 6 0.692 3.108 0.298 1.00 0.00 C ATOM 66 C GLY A 6 2.087 2.925 -0.373 1.00 0.00 C ATOM 67 O GLY A 6 2.139 2.442 -1.509 1.00 0.00 O ATOM 0 H GLY A 6 1.253 1.500 1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.079 3.225 -0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.682 4.015 0.903 1.00 0.00 H new HETATM 71 N ORN A 7 3.242 3.199 0.268 1.00 0.00 N HETATM 72 CA ORN A 7 3.433 3.257 1.743 1.00 0.00 C HETATM 73 CB ORN A 7 4.763 2.513 2.067 1.00 0.00 C HETATM 74 CG ORN A 7 4.841 1.750 3.416 1.00 0.00 C HETATM 75 CD ORN A 7 5.611 2.502 4.512 1.00 0.00 C HETATM 76 NE ORN A 7 4.889 2.475 5.797 1.00 0.00 N HETATM 77 C ORN A 7 3.440 4.727 2.266 1.00 0.00 C HETATM 78 O ORN A 7 2.867 5.597 1.608 1.00 0.00 O HETATM 0 HG3 ORN A 7 3.829 1.550 3.768 1.00 0.00 H new HETATM 0 HG2 ORN A 7 5.317 0.784 3.249 1.00 0.00 H new HETATM 0 HE2 ORN A 7 5.286 2.937 6.615 1.00 0.00 H new HETATM 0 HE1 ORN A 7 3.992 1.994 5.868 1.00 0.00 H new HETATM 0 HD3 ORN A 7 6.597 2.054 4.638 1.00 0.00 H new HETATM 0 HD2 ORN A 7 5.768 3.536 4.204 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.955 1.800 1.265 1.00 0.00 H new HETATM 0 HB2 ORN A 7 5.572 3.243 2.045 1.00 0.00 H new HETATM 0 HA ORN A 7 2.601 2.772 2.253 1.00 0.00 H new HETATM 0 H ORN A 7 3.931 2.727 -0.317 1.00 0.00 H new ATOM 90 N ASP A 8 3.951 5.030 3.478 1.00 0.00 N ATOM 91 CA ASP A 8 4.528 6.336 3.899 1.00 0.00 C ATOM 92 C ASP A 8 4.931 7.155 2.635 1.00 0.00 C ATOM 93 O ASP A 8 5.957 6.847 2.026 1.00 0.00 O ATOM 94 CB ASP A 8 5.690 6.070 4.901 1.00 0.00 C ATOM 95 CG ASP A 8 6.656 7.240 5.135 1.00 0.00 C ATOM 96 OD1 ASP A 8 6.282 8.409 4.887 1.00 0.00 O ATOM 97 OD2 ASP A 8 7.802 6.989 5.567 1.00 0.00 O ATOM 0 H ASP A 8 3.976 4.341 4.230 1.00 0.00 H new ATOM 0 HA ASP A 8 3.801 6.952 4.429 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.258 5.783 5.860 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.265 5.216 4.542 1.00 0.00 H new HETATM 102 N DAL A 9 4.201 8.201 2.197 1.00 0.00 N HETATM 103 CA DAL A 9 4.657 9.226 1.217 1.00 0.00 C HETATM 104 CB DAL A 9 5.828 10.171 1.579 1.00 0.00 C HETATM 105 C DAL A 9 3.470 9.884 0.446 1.00 0.00 C HETATM 106 O DAL A 9 3.150 11.042 0.725 1.00 0.00 O HETATM 0 HB3 DAL A 9 5.568 10.750 2.465 1.00 0.00 H new HETATM 0 HB2 DAL A 9 6.722 9.581 1.780 1.00 0.00 H new HETATM 0 HB1 DAL A 9 6.020 10.848 0.747 1.00 0.00 H new HETATM 0 HA DAL A 9 5.210 8.612 0.507 1.00 0.00 H new ATOM 112 N ASP A 10 2.830 9.249 -0.556 1.00 0.00 N ATOM 113 CA ASP A 10 1.651 9.776 -1.298 1.00 0.00 C ATOM 114 C ASP A 10 0.393 8.932 -0.929 1.00 0.00 C ATOM 115 O ASP A 10 -0.667 9.520 -0.699 1.00 0.00 O ATOM 116 CB ASP A 10 1.989 9.817 -2.817 1.00 0.00 C ATOM 117 CG ASP A 10 2.457 11.174 -3.362 1.00 0.00 C ATOM 118 OD1 ASP A 10 2.050 12.214 -2.800 1.00 0.00 O ATOM 119 OD2 ASP A 10 3.233 11.213 -4.343 1.00 0.00 O ATOM 0 H ASP A 10 3.122 8.329 -0.886 1.00 0.00 H new ATOM 0 HA ASP A 10 1.413 10.801 -1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.766 9.079 -3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.105 9.508 -3.375 1.00 0.00 H new ATOM 124 N GLY A 11 0.392 7.584 -0.967 1.00 0.00 N ATOM 125 CA GLY A 11 -0.494 6.700 -0.160 1.00 0.00 C ATOM 126 C GLY A 11 -1.301 5.772 -1.120 1.00 0.00 C ATOM 127 O GLY A 11 -0.695 4.889 -1.734 1.00 0.00 O ATOM 0 H GLY A 11 1.022 7.060 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.100 6.101 0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.175 7.300 0.443 1.00 0.00 H new HETATM 131 N DSN A 12 -2.634 5.888 -1.273 1.00 0.00 N HETATM 132 CA DSN A 12 -3.516 4.982 -2.060 1.00 0.00 C HETATM 133 C DSN A 12 -4.249 3.953 -1.145 1.00 0.00 C HETATM 134 O DSN A 12 -4.333 4.195 0.064 1.00 0.00 O HETATM 135 CB DSN A 12 -4.113 5.691 -3.309 1.00 0.00 C HETATM 136 OG DSN A 12 -5.484 6.004 -3.103 1.00 0.00 O HETATM 0 HG DSN A 12 -5.841 6.451 -3.899 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -3.554 6.603 -3.517 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -4.009 5.047 -4.183 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.019 4.214 -2.652 1.00 0.00 H new HETATM 142 N LME A 13 -4.817 2.828 -1.618 1.00 0.00 N HETATM 143 CA LME A 13 -5.799 1.962 -0.923 1.00 0.00 C HETATM 144 CB LME A 13 -6.957 1.408 -1.855 1.00 0.00 C HETATM 145 C1 LME A 13 -8.317 1.295 -1.111 1.00 0.00 C HETATM 146 CG LME A 13 -7.187 2.255 -3.154 1.00 0.00 C HETATM 147 CD LME A 13 -6.132 2.174 -4.273 1.00 0.00 C HETATM 148 OE1 LME A 13 -5.988 3.154 -5.037 1.00 0.00 O HETATM 149 OE2 LME A 13 -5.447 1.134 -4.387 1.00 0.00 O HETATM 150 C LME A 13 -5.213 1.038 0.195 1.00 0.00 C HETATM 151 O LME A 13 -3.999 0.837 0.231 1.00 0.00 O HETATM 0 HG3 LME A 13 -8.146 1.959 -3.579 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.279 3.300 -2.858 1.00 0.00 H new HETATM 0 HE2 LME A 13 -5.003 1.129 -5.261 1.00 0.00 H new HETATM 0 HB LME A 13 -6.603 0.418 -2.143 1.00 0.00 H new HETATM 0 HA LME A 13 -6.375 2.629 -0.282 1.00 0.00 H new HETATM 0 H2 LME A 13 -4.922 3.021 -2.614 1.00 0.00 H new HETATM 0 H13 LME A 13 -8.214 0.616 -0.265 1.00 0.00 H new HETATM 0 H12 LME A 13 -8.618 2.279 -0.751 1.00 0.00 H new HETATM 0 H11 LME A 13 -9.075 0.911 -1.794 1.00 0.00 H new HETATM 160 C KYN A 14 -4.459 0.029 2.867 1.00 0.00 C HETATM 161 N KYN A 14 -6.031 0.356 1.021 1.00 0.00 N HETATM 162 C1 KYN A 14 -6.490 -1.842 4.208 1.00 0.00 C HETATM 163 N1 KYN A 14 -5.879 -1.874 7.186 1.00 0.00 N HETATM 164 O2 KYN A 14 -5.319 -2.230 4.255 1.00 0.00 O HETATM 165 CA KYN A 14 -5.621 -0.615 2.068 1.00 0.00 C HETATM 166 CB KYN A 14 -6.851 -1.053 2.917 1.00 0.00 C HETATM 167 CG KYN A 14 -7.109 -2.147 6.745 1.00 0.00 C HETATM 168 CZ KYN A 14 -9.738 -2.734 6.005 1.00 0.00 C HETATM 169 CD1 KYN A 14 -8.075 -2.434 7.714 1.00 0.00 C HETATM 170 CD2 KYN A 14 -7.457 -2.148 5.360 1.00 0.00 C HETATM 171 CE1 KYN A 14 -9.379 -2.724 7.341 1.00 0.00 C HETATM 172 CE2 KYN A 14 -8.794 -2.451 5.029 1.00 0.00 C HETATM 173 O KYN A 14 -4.596 0.930 3.698 1.00 0.00 O HETATM 0 HN1A KYN A 14 -5.135 -1.658 6.522 1.00 0.00 H new HETATM 0 HZ KYN A 14 -10.764 -2.965 5.719 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -5.683 -1.882 8.187 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -9.093 -2.463 3.981 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -10.125 -2.945 8.104 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -7.802 -2.430 8.769 1.00 0.00 H new HETATM 0 HBA KYN A 14 -7.503 -1.670 2.299 1.00 0.00 H new HETATM 0 HB KYN A 14 -7.420 -0.166 3.195 1.00 0.00 H new HETATM 0 HA KYN A 14 -5.247 -1.548 1.647 1.00 0.00 H new HETATM 0 H2 KYN A 14 -6.789 0.124 0.379 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 6.343 -1.413 -2.271 1.00 0.00 C HETATM 186 O1 DKA A 1 5.299 -1.724 -2.849 1.00 0.00 O HETATM 187 C2 DKA A 1 7.133 -0.166 -2.771 1.00 0.00 C HETATM 188 C3 DKA A 1 6.761 0.369 -4.170 1.00 0.00 C HETATM 189 C4 DKA A 1 7.891 1.175 -4.842 1.00 0.00 C HETATM 190 C5 DKA A 1 7.846 1.124 -6.378 1.00 0.00 C HETATM 191 C6 DKA A 1 9.208 0.747 -6.992 1.00 0.00 C HETATM 192 C7 DKA A 1 10.368 1.596 -6.436 1.00 0.00 C HETATM 193 C8 DKA A 1 11.466 0.742 -5.772 1.00 0.00 C HETATM 194 C9 DKA A 1 12.056 1.403 -4.512 1.00 0.00 C HETATM 195 C10 DKA A 1 13.197 2.377 -4.829 1.00 0.00 C HETATM 0 H103 DKA A 1 14.003 1.842 -5.332 1.00 0.00 H new HETATM 0 H102 DKA A 1 12.828 3.171 -5.478 1.00 0.00 H new HETATM 0 H101 DKA A 1 13.572 2.811 -3.903 1.00 0.00 H new HETATM 0 H92 DKA A 1 11.266 1.936 -3.984 1.00 0.00 H new HETATM 0 H91 DKA A 1 12.423 0.628 -3.839 1.00 0.00 H new HETATM 0 H82 DKA A 1 11.052 -0.231 -5.507 1.00 0.00 H new HETATM 0 H81 DKA A 1 12.265 0.563 -6.491 1.00 0.00 H new HETATM 0 H72 DKA A 1 10.807 2.179 -7.246 1.00 0.00 H new HETATM 0 H71 DKA A 1 9.976 2.307 -5.708 1.00 0.00 H new HETATM 0 H62 DKA A 1 9.410 -0.307 -6.799 1.00 0.00 H new HETATM 0 H61 DKA A 1 9.160 0.869 -8.074 1.00 0.00 H new HETATM 0 H52 DKA A 1 7.095 0.399 -6.693 1.00 0.00 H new HETATM 0 H51 DKA A 1 7.533 2.095 -6.762 1.00 0.00 H new HETATM 0 H42 DKA A 1 7.829 2.214 -4.518 1.00 0.00 H new HETATM 0 H41 DKA A 1 8.853 0.792 -4.501 1.00 0.00 H new HETATM 0 H32 DKA A 1 6.493 -0.470 -4.812 1.00 0.00 H new HETATM 0 H31 DKA A 1 5.876 1.000 -4.085 1.00 0.00 H new HETATM 0 H22 DKA A 1 6.992 0.639 -2.049 1.00 0.00 H new HETATM 0 H21 DKA A 1 8.195 -0.412 -2.771 1.00 0.00 H new